(2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid

C18H20O10 — CID 122670397

IUPAC(2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)OC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20O10/c1-10(17(23)25-9-13-7-5-4-6-8-13)26-18(24)15(28-12(3)20)14(16(21)22)27-11(2)19/h4-8,10,14-15H,9H2,1-3H3,(H,21,22)/t10?,14-,15-/m1/s1
InChIKeyGBULLHZNMIAMKR-VRFXOJNMSA-N
MW396.35 g/mol
LogP0.61
Rot. Bonds9

About (2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid

(2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid (PubChem CID 122670397) has the molecular formula C18H20O10 and a molecular weight of 396.35 g/mol. Its IUPAC name is (2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid
PubChem CID122670397
Molecular FormulaC18H20O10
Molecular Weight396.35 g/mol
Exact Mass396.11
IUPAC Name(2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)OC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20O10/c1-10(17(23)25-9-13-7-5-4-6-8-13)26-18(24)15(28-12(3)20)14(16(21)22)27-11(2)19/h4-8,10,14-15H,9H2,1-3H3,(H,21,22)/t10?,14-,15-/m1/s1
InChIKeyGBULLHZNMIAMKR-VRFXOJNMSA-N
XLogP0.61
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-diacetyloxy-4-oxo-4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutanoic acid
CID 122670394
[(2S)-1-oxo-1-[(2S)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-acetyloxypropanoate
CID 126688929
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
(1-oxo-1-phenylmethoxypropan-2-yl) 2-amino-3-methylbutanoate
CID 59575428
(1-oxo-1-phenylmethoxypropan-2-yl) 3-methyl-2-(methylamino)butanoate
CID 59575434
[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate
CID 125121015
(2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid
CID 118109484
1-O-methyl 2-O-(1-oxo-1-phenylmethoxypropan-2-yl) oxalate
CID 172654611
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2S,4S,6S)-6-[(2S)-2-hydroxypropanoyl]oxy-2,4-dimethyl-3,5-dioxoheptanoate
CID 156757406
benzyl acetate
CID 8785
ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid
CID 143088943

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid?
The IUPAC name of (2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid (CID 122670397) is (2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid?
The canonical SMILES for (2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid is CC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)OC(C)C(=O)OCc1ccccc1.
What is the InChIKey of (2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid?
The InChIKey is GBULLHZNMIAMKR-VRFXOJNMSA-N. The full InChI is InChI=1S/C18H20O10/c1-10(17(23)25-9-13-7-5-4-6-8-13)26-18(24)15(28-12(3)20)14(16(21)22)27-11(2)19/h4-8,10,14-15H,9H2,1-3H3,(H,21,22)/t10?,14-,15-/m1/s1.
What are the key properties of (2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid?
(2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid has a molecular weight of 396.35 g/mol, XLogP of 0.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid is sourced from PubChem (CID 122670397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).